Fluorine in PDB 4g2i: Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor

The structure of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor, PDB code: 4g2i was solved by F.Ciesielski, Y.Sato, D.Moras, N.Rochel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.741, 51.449, 132.427, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.3

The binding sites of Fluorine atom in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor (pdb code 4g2i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor, PDB code: 4g2i:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:27.5 occ:1.00 F41 A:0VQ501 0.0 27.5 1.0 C40 A:0VQ501 1.3 27.2 1.0 F42 A:0VQ501 2.1 29.3 1.0 F43 A:0VQ501 2.1 27.1 1.0 C38 A:0VQ501 2.4 26.6 1.0 F45 A:0VQ501 2.8 28.9 1.0 O39 A:0VQ501 2.8 24.3 1.0 C44 A:0VQ501 3.0 27.1 1.0 CG1 A:VAL418 3.3 11.9 1.0 F46 A:0VQ501 3.5 27.7 1.0 CD1 A:TYR401 3.5 13.1 1.0 CE1 A:TYR401 3.6 15.5 1.0 C37 A:0VQ501 3.7 26.8 1.0 CD1 A:PHE422 3.7 16.0 1.0 CE1 A:PHE422 4.0 17.2 1.0 NE2 A:HIS397 4.2 14.4 1.0 F47 A:0VQ501 4.2 25.9 1.0 CE1 A:HIS397 4.4 15.9 1.0 CG A:PHE422 4.5 16.8 1.0 CB A:VAL418 4.6 10.8 1.0 CG2 A:VAL418 4.7 11.7 1.0 C35 A:0VQ501 4.7 26.9 1.0 CD2 A:LEU414 4.7 15.2 1.0 CG A:TYR401 4.7 12.3 1.0 CZ A:TYR401 4.9 16.3 1.0 CZ A:PHE422 4.9 17.7 1.0 CB A:PHE422 5.0 16.6 1.0

Fluorine binding site 2 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:29.3 occ:1.00 F42 A:0VQ501 0.0 29.3 1.0 C40 A:0VQ501 1.3 27.2 1.0 F41 A:0VQ501 2.1 27.5 1.0 F43 A:0VQ501 2.1 27.1 1.0 C38 A:0VQ501 2.4 26.6 1.0 O39 A:0VQ501 2.8 24.3 1.0 C37 A:0VQ501 2.9 26.8 1.0 NE2 A:HIS397 3.1 14.4 1.0 CE1 A:PHE422 3.3 17.2 1.0 CE1 A:HIS397 3.4 15.9 1.0 C35 A:0VQ501 3.5 26.9 1.0 CZ A:PHE422 3.7 17.7 1.0 CD1 A:PHE422 3.7 16.0 1.0 CG1 A:VAL234 3.7 12.8 1.0 C44 A:0VQ501 3.8 27.1 1.0 CD1 A:ILE268 4.1 14.7 1.0 F45 A:0VQ501 4.2 28.9 1.0 F46 A:0VQ501 4.2 27.7 1.0 CD2 A:HIS397 4.4 13.7 1.0 C34 A:0VQ501 4.4 28.4 1.0 CB A:VAL234 4.4 8.7 1.0 CG2 A:VAL234 4.4 12.1 1.0 CE2 A:PHE422 4.4 18.1 1.0 CG A:PHE422 4.5 16.8 1.0 ND1 A:HIS397 4.7 13.3 1.0 CG1 A:VAL418 4.7 11.9 1.0 F47 A:0VQ501 4.8 25.9 1.0 CD2 A:PHE422 4.8 17.6 1.0 CD1 A:TYR401 5.0 13.1 1.0

Fluorine binding site 3 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:27.1 occ:1.00 F43 A:0VQ501 0.0 27.1 1.0 C40 A:0VQ501 1.3 27.2 1.0 F42 A:0VQ501 2.1 29.3 1.0 F41 A:0VQ501 2.1 27.5 1.0 C38 A:0VQ501 2.4 26.6 1.0 F46 A:0VQ501 2.8 27.7 1.0 C37 A:0VQ501 2.9 26.8 1.0 C44 A:0VQ501 3.0 27.1 1.0 CG1 A:VAL234 3.3 12.8 1.0 CB A:VAL234 3.4 8.7 1.0 F45 A:0VQ501 3.5 28.9 1.0 O39 A:0VQ501 3.6 24.3 1.0 CG2 A:VAL234 3.7 12.1 1.0 CG1 A:VAL418 3.9 11.9 1.0 CG2 A:VAL418 4.0 11.7 1.0 C35 A:0VQ501 4.1 26.9 1.0 F47 A:0VQ501 4.2 25.9 1.0 CA A:ALA231 4.3 10.4 1.0 CE1 A:PHE422 4.4 17.2 1.0 CB A:VAL418 4.6 10.8 1.0 CD1 A:PHE422 4.7 16.0 1.0 O A:LEU230 4.8 8.4 1.0 CB A:ALA231 4.8 11.2 1.0 O A:ALA231 4.8 8.7 1.0 C34 A:0VQ501 4.9 28.4 1.0 CA A:VAL234 4.9 8.1 1.0

Fluorine binding site 4 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:28.9 occ:1.00 F45 A:0VQ501 0.0 28.9 1.0 C44 A:0VQ501 1.3 27.1 1.0 F47 A:0VQ501 2.1 25.9 1.0 F46 A:0VQ501 2.1 27.7 1.0 C38 A:0VQ501 2.4 26.6 1.0 F41 A:0VQ501 2.8 27.5 1.0 O39 A:0VQ501 2.8 24.3 1.0 C40 A:0VQ501 3.0 27.2 1.0 CD2 A:LEU404 3.3 26.8 1.0 CD1 A:LEU227 3.3 10.0 1.0 F43 A:0VQ501 3.5 27.1 1.0 CD2 A:LEU414 3.7 15.2 1.0 C37 A:0VQ501 3.7 26.8 1.0 F42 A:0VQ501 4.2 29.3 1.0 CD1 A:TYR401 4.3 13.1 1.0 NE2 A:HIS305 4.3 25.2 1.0 CE1 A:TYR401 4.5 15.5 1.0 CG A:LEU227 4.7 10.6 1.0 CG A:LEU404 4.7 24.8 1.0 C35 A:0VQ501 4.8 26.9 1.0 CD2 A:LEU227 5.0 12.7 1.0

Fluorine binding site 5 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:27.7 occ:1.00 F46 A:0VQ501 0.0 27.7 1.0 C44 A:0VQ501 1.3 27.1 1.0 F45 A:0VQ501 2.1 28.9 1.0 F47 A:0VQ501 2.1 25.9 1.0 C38 A:0VQ501 2.4 26.6 1.0 F43 A:0VQ501 2.8 27.1 1.0 C37 A:0VQ501 2.9 26.8 1.0 C40 A:0VQ501 3.0 27.2 1.0 CD1 A:LEU227 3.2 10.0 1.0 F41 A:0VQ501 3.5 27.5 1.0 O39 A:0VQ501 3.6 24.3 1.0 CA A:ALA231 3.7 10.4 1.0 N A:ALA231 3.8 9.8 1.0 CB A:ALA231 3.9 11.2 1.0 CG A:LEU230 4.0 16.5 1.0 CD2 A:LEU230 4.1 18.9 1.0 C35 A:0VQ501 4.1 26.9 1.0 C A:LEU230 4.2 10.8 1.0 F42 A:0VQ501 4.2 29.3 1.0 CD2 A:LEU414 4.4 15.2 1.0 CB A:LEU230 4.4 12.7 1.0 O A:LEU230 4.5 8.4 1.0 O A:LEU227 4.6 9.0 1.0 CG A:LEU227 4.6 10.6 1.0 NE2 A:HIS305 4.9 25.2 1.0 CG2 A:VAL234 4.9 12.1 1.0

Fluorine binding site 6 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:25.9 occ:1.00 F47 A:0VQ501 0.0 25.9 1.0 C44 A:0VQ501 1.3 27.1 1.0 F45 A:0VQ501 2.1 28.9 1.0 F46 A:0VQ501 2.1 27.7 1.0 C38 A:0VQ501 2.4 26.6 1.0 O39 A:0VQ501 2.8 24.3 1.0 C37 A:0VQ501 2.9 26.8 1.0 NE2 A:HIS305 3.0 25.2 1.0 CD1 A:LEU227 3.4 10.0 1.0 CD2 A:HIS305 3.4 26.0 1.0 C35 A:0VQ501 3.6 26.9 1.0 C40 A:0VQ501 3.8 27.2 1.0 CD2 A:LEU230 3.8 18.9 1.0 CD2 A:LEU404 4.0 26.8 1.0 O A:ALA303 4.1 18.9 1.0 CE1 A:HIS305 4.1 26.3 1.0 F41 A:0VQ501 4.2 27.5 1.0 F43 A:0VQ501 4.2 27.1 1.0 CB A:ALA303 4.4 16.5 1.0 CG A:LEU230 4.5 16.5 1.0 CG A:HIS305 4.7 24.9 1.0 F42 A:0VQ501 4.8 29.3 1.0 C34 A:0VQ501 4.8 28.4 1.0 C A:ALA303 4.9 18.5 1.0 CG A:LEU227 4.9 10.6 1.0 ND1 A:HIS305 5.0 26.5 1.0

F.Ciesielski, Y.Sato, Y.Chebaro, D.Moras, A.Dejaegere, N.Rochel. Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor. J.Med.Chem. V. 55 8440 2012.
ISSN: ISSN 0022-2623
PubMed: 22957834
DOI: 10.1021/JM300858S